[gmx-users] MPI installation

[TH Chew]

Hi,

I had similar problem. Still did not manage to compile GROMACS with MPICH2
but OpenMPI works fine. You might want to try that instead.

On Mon, Apr 9, 2012 at 11:11 AM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

>  On 8/04/2012 12:41 PM, bharat gupta wrote:
>
> Hi,
>
> I am trying to enable mpi fro mdrun in an already installed gromacs-4.5.5.
>
>
> Using a freshly unpacked tarball will eliminate some sources of problems.
> Shouldn't be necessary, of course, but since nobody can warrant something
> hasn't been broken accidentally...
>
>  But while executing the command make mdrun , I am getting the following
> errorn:-
> mv -f .deps/xlate.Tpo .deps/xlate.Plo
> /bin/sh ../../libtool --tag=CC   --mode=link mpicc  -O3
> -fomit-frame-pointer -finline-functions -Wall -Wno-unused -msse2
> -funroll-all-loops -std=gnu99 -fexcess-precision=fast -no-undefined
> -version-info 6:0:0   -o libgmxpreprocess_mpi.la -rpath
> /usr/local/gromacs/lib add_par.lo compute_io.lo convparm.lo fflibutil.lo
> gen_ad.lo gen_vsite.lo genhydro.lo gpp_atomtype.lo gpp_bond_atomtype.lo
> h_db.lo hackblock.lo hizzie.lo pdb2top.lo pgutil.lo readir.lo readpull.lo
> resall.lo sorting.lo specbond.lo ter_db.lo tomorse.lo topdirs.lo topexcl.lo
> topio.lo toppush.lo topshake.lo toputil.lo tpbcmp.lo vsite_parm.lo xlate.lo
> ../mdlib/libmd_mpi.la -lnsl -lm
> libtool: link: cannot find the library `../mdlib/libmd_mpi.la' or
> unhandled argument `../mdlib/libmd_mpi.la'
> make[1]: *** [libgmxpreprocess_mpi.la] Error 1
> make[1]: Leaving directory `/usr/local/gromacs-4.5.5/src/kernel'
>
>
> The original error occurred earlier - this error is triggered by libmd not
> being built earlier because of some other problem.
>
>
> I used this command to configure , before issuing make mdrun :
> ./configure --enable-mpi --program-suffix=_mpi --with-fft=fftw3. Also I
> have mpich2 installed in my system. So, what could be reason for this error
> ??
>
>
> Unknown at this stage.
>
> Mark
>
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-- 
Regards,
THChew
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